CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42356_s0_t1 (13118)

Formula C₉H₁₁N₆O

MW 219.23

InChIKey LSSWYYPUJHEHHC-HXEVCAHMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 1.4758

PSA 133.2

MR 67.3335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.16161

PM7_Total_Energy_ev -2656.80569

PM7_Electronic_Energy_ev -16218.88532

PM7_Dipole_Debye 6.61031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.663

PM7_LUMO_Energy_ev -5.004

PM7_COSMO_Area_square_ang 234.35

PM7_COSMO_Volue_cubic_ang 252.83

PM7_Electron_Affinity_ev 5.004

PM7_Ionization_Energy_ev 12.663

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -8.8335

PM7_Electronigativity_ev 8.8335

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 10.188108401880141

OPENEYE_Name [(4~{R})-5-amino-4-[(~{Z})-(4-hydroxyphenyl)azo]-4~{H}-pyrazol-3-ylidene]ammonium

SMILES c1cc(ccc1N=NC2C(=[NH2+])N=N=C2N)O

Canonical_SMILES Oc1ccc(cc1)/N=N/[C@H]1C(=N=NC1=[NH2])N

InChI 1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,7,10,15-16H,11H2/p+1/fC9H11N6O/h10H/q+1

InChI_3D 1S/C9H11N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,7,14,16H,10-11H2/b13-12-/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,14,15,11,12,10,13,16/E:(1,2)(3,4)/F:m/E:m/CRV:15.5/rA:27cCCCCCCCCCNNNNN+NOHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;s6;s8;s5;s6w11;d9d10;d8;s9;s7;s1;s2;s3;s4;s6;s13;s14;s15;s15;s16;s14;/rC:-1.4135,-3.161,0;.3122,-2.9812,0;-1.3093,-4.1608,0;.4164,-3.981,0;-.6022,-2.5763,0;;-.3938,-4.5759,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.2902,-5.5705,0;-1.8698,-2.9566,0;.7165,-2.6871,0;-1.7149,-4.4532,0;.8736,-4.1834,0;-.4893,-.1031,0;1.789,1.1056,0;-1.6291,.9257,0;2.0856,-.7581,0;1.3844,-1.2663,0;-.6949,-5.864,0;-1.3618,1.7495,0;

Duplicates ChEBI42356_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.sdf

Formula	C₉H₁₁N₆O
MW	219.23
InChIKey	LSSWYYPUJHEHHC-HXEVCAHMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	1.4758
PSA	133.2
MR	67.3335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.16161
PM7_Total_Energy_ev	-2656.80569
PM7_Electronic_Energy_ev	-16218.88532
PM7_Dipole_Debye	6.61031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.663
PM7_LUMO_Energy_ev	-5.004
PM7_COSMO_Area_square_ang	234.35
PM7_COSMO_Volue_cubic_ang	252.83
PM7_Electron_Affinity_ev	5.004
PM7_Ionization_Energy_ev	12.663
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-8.8335
PM7_Electronigativity_ev	8.8335
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	10.188108401880141
OPENEYE_Name	[(4~{R})-5-amino-4-[(~{Z})-(4-hydroxyphenyl)azo]-4~{H}-pyrazol-3-ylidene]ammonium
SMILES	c1cc(ccc1N=NC2C(=[NH2+])N=N=C2N)O
Canonical_SMILES	Oc1ccc(cc1)/N=N/[C@H]1C(=N=NC1=[NH2])N
InChI	1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,7,10,15-16H,11H2/p+1/fC9H11N6O/h10H/q+1
InChI_3D	1S/C9H11N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,7,14,16H,10-11H2/b13-12-/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,14,15,11,12,10,13,16/E:(1,2)(3,4)/F:m/E:m/CRV:15.5/rA:27cCCCCCCCCCNNNNN+NOHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;s6;s8;s5;s6w11;d9d10;d8;s9;s7;s1;s2;s3;s4;s6;s13;s14;s15;s15;s16;s14;/rC:-1.4135,-3.161,0;.3122,-2.9812,0;-1.3093,-4.1608,0;.4164,-3.981,0;-.6022,-2.5763,0;;-.3938,-4.5759,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.2902,-5.5705,0;-1.8698,-2.9566,0;.7165,-2.6871,0;-1.7149,-4.4532,0;.8736,-4.1834,0;-.4893,-.1031,0;1.789,1.1056,0;-1.6291,.9257,0;2.0856,-.7581,0;1.3844,-1.2663,0;-.6949,-5.864,0;-1.3618,1.7495,0;
Duplicates	ChEBI42356_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t1.sdf